Equation-free, coarse-grained multiscale computation: enabling microscopic simulators to perform system-level analysis
From MaRDI portal
Publication:2583396
numerical examplesbifurcationdiffusion equationevolution equationsfinite difference methodmolecular dynamicslattice Boltzmannkinetic Monte Carlocomputer-aided multiscale analysis
Nonlinear ordinary differential equations and systems (34A34) Heat equation (35K05) Mesh generation, refinement, and adaptive methods for ordinary differential equations (65L50) Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Numerical methods for initial value problems involving ordinary differential equations (65L05)
Abstract: We present and discuss a framework for computer-aided multiscale analysis, which enables models at a "fine" (microscopic/stochastic) level of description to perform modeling tasks at a "coarse" (macroscopic, systems) level. These macroscopic modeling tasks, yielding information over long time and large space scales, are accomplished through appropriately initialized calls to the microscopic simulator for only short times and small spatial domains. Our equation-free (EF) approach, when successful, can bypass the derivation of the macroscopic evolution equations when these equations conceptually exist but are not available in closed form. We discuss how the mathematics-assisted development of a computational superstructure may enable alternative descriptions of the problem physics (e.g. Lattice Boltzmann (LB), kinetic Monte Carlo (KMC) or Molecular Dynamics (MD) microscopic simulators, executed over relatively short time and space scales) to perform systems level tasks (integration over relatively large time and space scales,"coarse" bifurcation analysis, optimization, and control) directly. In effect, the procedure constitutes a systems identification based, "closure on demand" computational toolkit, bridging microscopic/stochastic simulation with traditional continuum scientific computation and numerical analysis. We illustrate these ideas through examples from chemical kinetics (LB, KMC), rheology (Brownian Dynamics), homogenization and the computation of "coarsely self-similar" solutions, and discuss various features, limitations and potential extensions of the approach.
Recommendations
- Deciding the Nature of the Coarse Equation through Microscopic Simulations: The Baby-Bathwater Scheme
- A toolbox of equation-free functions in Matlab/Octave for efficient system level simulation
- Deciding the Nature of the Coarse Equation through Microscopic Simulations: The Baby-Bathwater Scheme
- From molecular dynamics to coarse self-similar solutions: a simple example using equation-free computation
- Equation-free computation of coarse-grained center manifolds of microscopic simulators
Cited in
(only showing first 100 items - show all)- Accuracy analysis of acceleration schemes for stiff multiscale problems
- Acceleration of lattice Boltzmann models through state extrapolation: a reaction-diffusion example
- Coarse-grained numerical bifurcation analysis of lattice Boltzmann models
- Hierarchical micro-macro acceleration for moment models of kinetic equations
- Deep hidden physics models: deep learning of nonlinear partial differential equations
- Edgeworth expansions for slow-fast systems with finite time-scale separation
- Gradient extension of classical material models: from nuclear \& condensed matter scales to Earth \& cosmological scales
- Stochastic model reduction for slow-fast systems with moderate time scale separation
- Parametrized invariant manifolds: a recipe for multiscale modeling?
- Using a library of chemical reactions to fit systems of ordinary differential equations to agent-based models: a machine learning approach
- Prediction accuracy of dynamic mode decomposition
- Machine discovery of partial differential equations from spatiotemporal data: a sparse Bayesian learning framework
- Temporal multiscale approach for nanocarrier motion with simultaneous adhesion and hydrodynamic interactions in targeted drug delivery
- Upscaling errors in heterogeneous multiscale methods for the Landau-Lifshitz equation
- Variational integrators for electric circuits
- GANs and Closures: Micro-Macro Consistency in Multiscale Modeling
- Simulation of liquid–vapour phase transitions and multiphase flows by an improved lattice Boltzmann model
- Equation-free model reduction in agent-based computations: coarse-grained bifurcation and variable-free rare event analysis
- Heterogeneous animal group models and their group-level alignment dynamics: an equation-free approach
- An efficient coarse-grained parallel algorithm for global-local multiscale computations on massively parallel systems
- Interfacing finite elements with deep neural operators for fast multiscale modeling of mechanics problems
- Ergodic SDEs on submanifolds and related numerical sampling schemes
- Spectral Methods for Multiscale Stochastic Differential Equations
- Proper orthogonal decomposition method for multiscale elliptic PDEs with random coefficients
- Equation free projective integration: a multiscale method applied to a plasma ion acoustic wave
- Data-driven learning of nonautonomous systems
- Wasserstein-penalized entropy closure: a use case for stochastic particle methods
- Time‐steppers and ‘coarse’ control of distributed microscopic processes
- Making noise: emergent stochasticity in collective motion
- Coarse-grained equation of motion for many particle system containing internal degrees of freedom
- Computational coarse graining of a randomly forced one-dimensional Burgers equation
- Multiresolution convolutional autoencoders
- Time-series forecasting using manifold learning, radial basis function interpolation, and geometric harmonics
- A lifting relation from macroscopic variables to mesoscopic variables in lattice Boltzmann method: derivation, numerical assessments and coupling computations validation
- Numerical stroboscopic averaging for ODEs and DAEs
- Coarse-grained clustering dynamics of heterogeneously coupled neurons
- Simulation-based design: overview about related works
- A space-time formulation and improved spatial reconstruction for the ``divide-and-conquer multiscale method
- A multi-scale method for complex flows of non-Newtonian fluids
- Analysis of the heterogeneous multiscale method for elliptic homogenization problems
- Analysis of the accuracy and convergence of equation-free projection to a slow manifold
- The spatiotemporal coupling in delay-coordinates dynamic mode decomposition
- A symbolic transformation language and its application to a multiscale method
- Coarse-Graining Autonomous ODE Systems by Inducing a Separation of Scales: Practical Strategies and Mathematical Questions
- Efficiency gains of a multi-scale integration method applied to a scale-separated model for rapidly rotating dynamos
- Efficient methods for the estimation of homogenized coefficients
- Slow invariant manifolds of singularly perturbed systems via physics-informed machine learning
- Incorporating physical constraints in a deep probabilistic machine learning framework for coarse-graining dynamical systems
- Deciding the Nature of the Coarse Equation through Microscopic Simulations: The Baby-Bathwater Scheme
- Tuning the average path length of complex networks and its influence to the emergent dynamics of the majority-rule model
- Telescopic projective integration for linear kinetic equations with multiple relaxation times
- Non-conforming multiscale finite element method for Stokes flows in heterogeneous media. II: Error estimates for periodic microstructure
- Simple urban simulation atop complicated models: multi-scale equation-free computing of sprawl using geographic automata
- Accurate multiscale finite element methods for two-phase flow simulations
- Equation-free analysis of agent-based models and systematic parameter determination
- Numerical and statistical methods for the coarse-graining of many-particle stochastic systems
- On the nature of the boundary resonance error in numerical homogenization and its reduction
- Portraits of self-organization in fish schools interacting with robots
- Deciding the Nature of the Coarse Equation through Microscopic Simulations: The Baby-Bathwater Scheme
- Two perspectives on reduction of ordinary differential equations
- EQUATION-FREE, EFFECTIVE COMPUTATION FOR DISCRETE SYSTEMS: A TIME STEPPER BASED APPROACH
- A micro-macro acceleration method for the Monte Carlo simulation of stochastic differential equations
- A numerical closure approach for kinetic models of polymeric fluids: exploring closure relations for FENE dumbbells
- Macroscopic coherent structures in a stochastic neural network: from interface dynamics to coarse-grained bifurcation analysis
- Efficiency of a micro-macro acceleration method for scale-separated stochastic differential equations
- Coarse projective kMC integration: Forward/reverse initial and boundary value problems
- A numerical method for the approximation of stable and unstable manifolds of microscopic simulators
- ATLAS: a geometric approach to learning high-dimensional stochastic systems near manifolds
- Automated construction of effective potential via algorithmic implicit bias
- Discovery of Nonlinear Multiscale Systems: Sampling Strategies and Embeddings
- Image inversion and uncertainty quantification for constitutive laws of pattern formation
- Equation-free computation of coarse-grained center manifolds of microscopic simulators
- Tipping points of evolving epidemiological networks: machine learning-assisted, data-driven effective modeling
- Projective and coarse projective integration for problems with continuous symmetries
- Numerical model construction with closed observables
- Equation-free multiscale computational analysis of individual-based epidemic dynamics on networks
- A data-driven approach for multiscale elliptic PDEs with random coefficients based on intrinsic dimension reduction
- Towards the development of a multiscale, multiphysics method for the simulation of rarefied gas flows
- Continuum mechanics from molecular dynamics via adiabatic time and length scale separation
- Newton-Krylov solvers for the equation-free computation of coarse traveling waves
- An analysis of noise propagation in the multiscale simulation of coarse Fokker-Planck equations
- Data-driven identification of parametric partial differential equations
- Explicit physics-informed neural networks for nonlinear closure: the case of transport in tissues
- Data-driven nonintrusive reduced order modeling for dynamical systems with moving boundaries using Gaussian process regression
- Quasi-equilibrium grid algorithm: geometric construction for model reduction
- Homoclinic bifurcations in radiating diffusion flames
- A timestepper approach for the systematic bifurcation and stability analysis of polymer extrusion dynamics
- Coarse-grained bifurcation analysis and detection of criticalities of an individual-based epidemiological network model with infection control
- Equation-free analysis of spike-timing-dependent plasticity
- The heterogeneous multiscale methods with application to combustion
- A new framework for extracting coarse-grained models from time series with multiscale structure
- Variance-reduced simulation of lattice discrete-time Markov chains with applications in reaction networks
- Time-parallel multiscale/multiphysics framework
- Data-driven reduced order models using invariant foliations, manifolds and autoencoders
- Accuracy of Patch Dynamics with Mesoscale Temporal Coupling for Efficient Massively Parallel Simulations
- Modeling disease transmission near eradication: an equation free approach
- Coarse-grained computational stability analysis and acceleration of the collective dynamics of a Monte Carlo simulation of bacterial locomotion
- Equation-free/Galerkin-free POD-assisted computation of incompressible flows
- Projective and telescopic projective integration for non-linear kinetic mixtures
- Projective multiscale time-integration for electrostatic particle-in-cell methods
This page was built for publication: Equation-free, coarse-grained multiscale computation: enabling microscopic simulators to perform system-level analysis
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2583396)
